(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

C31H34Cl2N6O2S — CID 70213060

About (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 70213060) has the molecular formula C31H34Cl2N6O2S and a molecular weight of 625.63 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
• PubChem CID: 70213060
• Molecular Formula: C31H34Cl2N6O2S
• Molecular Weight: 625.63 g/mol
• Exact Mass: 624.18
• IUPAC Name: (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
• SMILES: O=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC(O)(CCCc3ccccc3-n3cnnn3)CC2)C(c2ccsc2)C1
• InChI: InChI=1S/C31H34Cl2N6O2S/c32-27-8-7-23(16-28(27)33)30(40)38-18-25(26(19-38)24-9-15-42-20-24)17-37-13-11-31(41,12-14-37)10-3-5-22-4-1-2-6-29(22)39-21-34-35-36-39/h1-2,4,6-9,15-16,20-21,25-26,41H,3,5,10-14,17-19H2
• InChIKey: CQUXLCCHLRWHGQ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?

The IUPAC name of (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 70213060) is (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

What is the SMILES notation for (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?

The canonical SMILES for (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC(O)(CCCc3ccccc3-n3cnnn3)CC2)C(c2ccsc2)C1.

What is the InChIKey of (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?

The InChIKey is CQUXLCCHLRWHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N6O2S/c32-27-8-7-23(16-28(27)33)30(40)38-18-25(26(19-38)24-9-15-42-20-24)17-37-13-11-31(41,12-14-37)10-3-5-22-4-1-2-6-29(22)39-21-34-35-36-39/h1-2,4,6-9,15-16,20-21,25-26,41H,3,5,10-14,17-19H2.

What are the key properties of (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?

(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 625.63 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 70213060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).